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PuSbHPd

Alexandria ALEX

Alex-ID: agm005180845 · Space group: P-6m2 (#187)

Basic Information

Formula
PuSbHPd
Alex-ID
agm005180845
Elements
4
Sites
4
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
71.00
ų
Cell a
4.6337
Å
Cell b
4.6339
Å
Cell c
3.8179
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSbHPd
Pu
1.00 · 25.0%
Sb
1.00 · 25.0%
H
1.00 · 25.0%
Pd
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.5826
eV/atom
Corrected total energy
-29.2173
eV
Raw total energy
-29.2173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
12.3972
Total magnetisation
5.2667
μB

Additional Information

Prototype ID

ABCD_8_spg156

Decomposition

PuSbHPd

Computed at

2022-08-07 13:38:05.601768

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005180845).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005180845
data_agm005180845
_cell_length_a     4.63374
_cell_length_b     4.63386
_cell_length_c     3.81788
_cell_angle_alpha  90.00052
_cell_angle_beta   90.00011
_cell_angle_gamma  119.99867
_cell_volume       70.99595
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pu1 Pu 0.57193 0.14386 0.30979 1.00000
  Sb1 Sb 0.90526 0.81051 0.80983 1.00000
  H1 H 0.23856 0.47712 0.30975 1.00000
  Pd1 Pd 0.23859 0.47717 0.80976 1.00000
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